[Ifeffit] about the k-range choice

Matt Newville newville at cars.uchicago.edu
Tue Apr 28 10:48:16 CDT 2020


Hi Shaofeng,

Yes, changing the Fourier transform k-ranges and window settings will
change the resulting chi(R).  In general, use all the data you have, up to
the point where the data is dominated by noise.   That's hard to tell from
one view of any single spectra, but your data looks pretty good.


On Tue, Apr 28, 2020 at 9:56 AM Shaofeng Wang <wangshaofeng at iae.ac.cn>
wrote:

> Dear all,
>
> I have a question about the k-range choice. I have a set of As K-edge XAS
> spectrum and the k space is shown in following figure
>
> .
>
> When I choose k-range=4-12.4 A-1, the shape of R space is like
>
> When I chose k-range=4-13.4 A-1, the R-space is like
>
> The shape of second shell at approximately 2.8 A is obviously different.
> So, my question is how to correctly choose k range?
>
>
>
>
>> 好运!
> Best regards,
>
> 王少锋,Shaofeng Wang, Ph.D
> 中国科学院沈阳应用生态研究所,Institute of Applied Ecology, CAS
> Email: wangshaofeng at iae.ac.cn; sf.wang at hotmail.com
> Address: Wenhua Road 72, Shenyang
>
>
>
> *发件人: *George Sterbinsky <GeorgeSterbinsky at u.northwestern.edu>
> *发送时间: *2020年4月14日 0:05
> *收件人: *XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> *主题: *[Ifeffit] Artemis crash upon empirical standard import.
>
>
>
> Hello,
>
>
>
> I am trying to import an empirical standard (.es file created in Athena)
> into Artemis. Upon import, Artemis crashes. This occurs with both the
> latest mac and windows releases (0.9.25 on mac and 0.9.26 on windows). I
> have attached an Athena project file containing the data used to generate
> the .es file (Co1-13C-std) and the data to be fit (Co1-57C-toFit). I have
> also attached the .es file. Following the instructions at
> https://bruceravel.github.io/demeter/documents/Artemis/extended/empirical.html,
> I import Co1-57C-toFit into Artemis and the choose "import an empirical
> standard" in the data window. When I choose the .es file from the file
> selection dialog, Artemis crashes.
>
>
>
> Thank you,
>
> George
>
>
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